# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_publication_text _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_contact_author_name 'Christian Slugovc' _publ_contact_author_address ;Institut f\"ur Chemische Technologie von Materialien Technische Universit\"at Graz Stremayrgasse 9 8010 Graz Austria ; _publ_contact_author_email slugovc@tugraz.at _publ_contact_author_phone '+43 316 873 32280' _publ_contact_author_fax '+43 316 873 1032280' loop_ _publ_author_name _publ_author_address 'Zirngast, Michaela' ;Institut f\"ur Chemische Technologie von Materialien Technische Universit\"at Graz Stremayrgasse 9 8010 Graz Austria ; 'Pump, Eva' ;Institut f\"ur Chemische Technologie von Materialien Technische Universit\"at Graz Stremayrgasse 9 8010 Graz Austria ; 'Leitgeb, Anita' ;Institut f\"ur Chemische Technologie von Materialien Technische Universit\"at Graz Stremayrgasse 9 8010 Graz Austria ; 'Albering, Joerg H.' ;Institut f\"ur Chemische Technologie von Materialien Technische Universit\"at Graz Stremayrgasse 9 8010 Graz Austria ; 'Slugovc, Christian' ;Institut f\"ur Chemische Technologie von Materialien Technische Universit\"at Graz Stremayrgasse 9 8010 Graz Austria ; _publ_section_title ;Pyridine as trigger for chloride isomerisation in chelated ruthenium benzyliden complexes: implications for olefin metathesis; #Added by publCIF ; #Added by publCIF data_ja2010_130_0m _database_code_depnum_ccdc_archive 'CCDC 799945' #TrackingRef '3069_web_deposit_cif_file_0_JoergAlbering_1289054594.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H45 Cl N3 O3 Ru, C H Cl3, Cl' _chemical_formula_sum 'C39 H46 Cl5 N3 O3 Ru' _chemical_formula_weight 883.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.095(5) _cell_length_b 31.435(18) _cell_length_c 16.548(10) _cell_angle_alpha 90.00 _cell_angle_beta 101.094(10) _cell_angle_gamma 90.00 _cell_volume 4132(4) _cell_formula_units_Z 4 _cell_measurement_temperature 98(2) _cell_measurement_reflns_used 9958 _cell_measurement_theta_min 2.4537 _cell_measurement_theta_max 26.6572 _exptl_crystal_description needle _exptl_crystal_colour blue _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.420 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 0.742 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.899 _exptl_absorpt_correction_T_max 0.956 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 98(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 83686 _diffrn_reflns_av_R_equivalents 0.0395 _diffrn_reflns_av_sigmaI/netI 0.0212 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8047 _reflns_number_gt 6942 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+12.2344P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8047 _refine_ls_number_parameters 446 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0500 _refine_ls_R_factor_gt 0.0410 _refine_ls_wR_factor_ref 0.0960 _refine_ls_wR_factor_gt 0.0899 _refine_ls_goodness_of_fit_ref 1.148 _refine_ls_restrained_S_all 1.148 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7113(4) 0.04954(9) 0.74485(17) 0.0134(6) Uani 1 1 d . A 5 C2 C 0.9621(4) 0.01778(11) 0.7225(2) 0.0226(7) Uani 1 1 d . A 5 H2A H 0.9743 -0.0007 0.6755 0.027 Uiso 1 1 calc R A 5 H2B H 1.0530 0.0112 0.7699 0.027 Uiso 1 1 calc R A 5 C3 C 0.9638(4) 0.06452(11) 0.6993(2) 0.0272(8) Uani 1 1 d . A 5 H3A H 1.0627 0.0793 0.7318 0.033 Uiso 1 1 calc R A 5 H3B H 0.9643 0.0681 0.6399 0.033 Uiso 1 1 calc R A 5 C4 C 0.7469(4) -0.02799(11) 0.7713(2) 0.0267(3) Uani 1 1 d . A 5 C5 C 0.7552(4) -0.03562(11) 0.8558(2) 0.0267(3) Uani 1 1 d . A 5 C6 C 0.7124(4) -0.07593(11) 0.8802(2) 0.0267(3) Uani 1 1 d . A 5 H6 H 0.7134 -0.0813 0.9368 0.032 Uiso 1 1 calc R A 5 C7 C 0.6681(4) -0.10856(11) 0.8229(2) 0.0267(3) Uani 1 1 d . A 5 C8 C 0.6651(4) -0.10036(11) 0.7407(2) 0.0267(3) Uani 1 1 d . A 5 H8 H 0.6371 -0.1228 0.7019 0.032 Uiso 1 1 calc R A 5 C9 C 0.7021(4) -0.06010(11) 0.7126(2) 0.0267(3) Uani 1 1 d . . . C10 C 0.8111(5) -0.00220(12) 0.9202(2) 0.0284(8) Uani 1 1 d . A 5 H10A H 0.8954 0.0161 0.9026 0.043 Uiso 1 1 calc R A 5 H10B H 0.8603 -0.0159 0.9724 0.043 Uiso 1 1 calc R A 5 H10C H 0.7140 0.0150 0.9275 0.043 Uiso 1 1 calc R A 5 C11 C 0.6227(4) -0.15229(11) 0.8492(2) 0.0267(3) Uani 1 1 d . A 5 H11A H 0.5024 -0.1574 0.8293 0.040 Uiso 1 1 calc R A 5 H11B H 0.6483 -0.1542 0.9094 0.040 Uiso 1 1 calc R A 5 H11C H 0.6882 -0.1737 0.8260 0.040 Uiso 1 1 calc R A 5 C12 C 0.6875(5) -0.05215(14) 0.6218(2) 0.0367(9) Uani 1 1 d . A . H12A H 0.7861 -0.0640 0.6035 0.055 Uiso 1 1 calc R . . H12B H 0.6819 -0.0215 0.6113 0.055 Uiso 1 1 calc R . . H12C H 0.5852 -0.0658 0.5916 0.055 Uiso 1 1 calc R . . C13 C 0.7574(4) 0.12383(10) 0.70270(19) 0.0172(6) Uani 1 1 d . A 5 C14 C 0.8232(4) 0.15523(11) 0.7601(2) 0.0218(7) Uani 1 1 d . A 5 C15 C 0.7756(5) 0.19723(11) 0.7416(2) 0.0270(8) Uani 1 1 d . A 5 H15 H 0.8175 0.2190 0.7801 0.032 Uiso 1 1 calc R A 5 C16 C 0.6682(5) 0.20819(11) 0.6683(2) 0.0268(8) Uani 1 1 d . A 5 C17 C 0.6117(4) 0.17662(10) 0.6118(2) 0.0229(7) Uani 1 1 d . A 5 H17 H 0.5408 0.1841 0.5611 0.027 Uiso 1 1 calc R A 5 C18 C 0.6558(4) 0.13413(10) 0.62681(19) 0.0183(6) Uani 1 1 d . A 5 C19 C 0.9450(5) 0.14483(12) 0.8390(2) 0.0293(8) Uani 1 1 d . A 5 H19A H 0.9270 0.1154 0.8552 0.044 Uiso 1 1 calc R A 5 H19B H 0.9261 0.1642 0.8827 0.044 Uiso 1 1 calc R A 5 H19C H 1.0607 0.1480 0.8304 0.044 Uiso 1 1 calc R A 5 C20 C 0.6152(6) 0.25395(12) 0.6510(3) 0.0421(10) Uani 1 1 d . A 5 H20A H 0.6826 0.2725 0.6923 0.063 Uiso 1 1 calc R A 5 H20B H 0.4958 0.2571 0.6535 0.063 Uiso 1 1 calc R A 5 H20C H 0.6328 0.2620 0.5961 0.063 Uiso 1 1 calc R A 5 C21 C 0.5970(5) 0.10134(11) 0.5609(2) 0.0248(7) Uani 1 1 d . A 5 H21A H 0.4785 0.1065 0.5364 0.037 Uiso 1 1 calc R A 5 H21B H 0.6089 0.0728 0.5853 0.037 Uiso 1 1 calc R A 5 H21C H 0.6653 0.1034 0.5182 0.037 Uiso 1 1 calc R A 5 C22 C 0.4105(4) 0.10136(9) 0.74033(18) 0.0146(6) Uani 1 1 d . A 5 H22 H 0.3682 0.0992 0.6828 0.018 Uiso 1 1 calc R A 5 C23 C 0.3990(4) 0.14299(9) 0.77839(19) 0.0152(6) Uani 1 1 d . A 5 C24 C 0.4781(4) 0.15456(10) 0.85937(19) 0.0174(6) Uani 1 1 d . A 5 C25 C 0.4526(4) 0.19528(11) 0.8883(2) 0.0245(7) Uani 1 1 d . A 5 H25 H 0.5056 0.2030 0.9426 0.029 Uiso 1 1 calc R A 5 C26 C 0.3520(5) 0.22447(11) 0.8396(2) 0.0281(8) Uani 1 1 d . A 5 H26 H 0.3354 0.2520 0.8605 0.034 Uiso 1 1 calc R A 5 C27 C 0.2745(4) 0.21356(10) 0.7594(2) 0.0227(7) Uani 1 1 d . A 5 C28 C 0.2977(4) 0.17298(10) 0.72888(19) 0.0177(6) Uani 1 1 d . A 5 H28 H 0.2448 0.1657 0.6743 0.021 Uiso 1 1 calc R A 5 C29 C 0.5953(4) 0.12540(10) 0.91002(18) 0.0162(6) Uani 1 1 d . A 5 C30 C 0.8033(4) 0.11534(10) 1.03407(19) 0.0202(7) Uani 1 1 d . A 5 H30 H 0.8729 0.1006 0.9987 0.024 Uiso 1 1 calc R A 5 C31 C 0.7213(5) 0.08266(12) 1.0804(2) 0.0291(8) Uani 1 1 d . A 5 H31A H 0.6593 0.0971 1.1178 0.044 Uiso 1 1 calc R A 5 H31B H 0.8081 0.0644 1.1123 0.044 Uiso 1 1 calc R A 5 H31C H 0.6433 0.0653 1.0412 0.044 Uiso 1 1 calc R A 5 C32 C 0.9108(5) 0.14701(12) 1.0892(2) 0.0343(9) Uani 1 1 d . A 5 H32A H 0.9616 0.1669 1.0555 0.051 Uiso 1 1 calc R A 5 H32B H 1.0000 0.1319 1.1268 0.051 Uiso 1 1 calc R A 5 H32C H 0.8409 0.1628 1.1212 0.051 Uiso 1 1 calc R A 5 C33 C 0.1002(5) 0.23406(12) 0.6324(2) 0.0324(9) Uani 1 1 d . A 5 H33A H 0.1861 0.2273 0.6000 0.049 Uiso 1 1 calc R A 5 H33B H 0.0336 0.2585 0.6078 0.049 Uiso 1 1 calc R A 5 H33C H 0.0262 0.2094 0.6329 0.049 Uiso 1 1 calc R A 5 C34 C 0.3409(4) -0.02832(10) 0.7311(2) 0.0174(6) Uani 1 1 d . A 5 H34 H 0.3842 -0.0356 0.7869 0.021 Uiso 1 1 calc R A 5 C35 C 0.2523(4) -0.05886(10) 0.6799(2) 0.0217(7) Uani 1 1 d . A 5 H35 H 0.2358 -0.0864 0.7006 0.026 Uiso 1 1 calc R A 5 C36 C 0.1878(4) -0.04890(11) 0.5979(2) 0.0229(7) Uani 1 1 d . A 5 H36 H 0.1262 -0.0692 0.5616 0.028 Uiso 1 1 calc R A 5 C37 C 0.2165(4) -0.00838(11) 0.5713(2) 0.0218(7) Uani 1 1 d . A 5 H37 H 0.1745 -0.0005 0.5158 0.026 Uiso 1 1 calc R A 5 C38 C 0.3065(4) 0.02076(10) 0.62560(19) 0.0180(6) Uani 1 1 d . A 5 H38 H 0.3256 0.0484 0.6060 0.022 Uiso 1 1 calc R A 5 C45 C 0.8879(7) 0.18604(14) 0.4024(3) 0.0566(14) Uani 1 1 d . . . H45 H 0.9430 0.1663 0.4470 0.068 Uiso 1 1 calc R B 1 Cl1 Cl 0.31597(10) 0.03635(3) 0.88518(5) 0.02248(17) Uani 1 1 d . A 5 Cl2 Cl 0.11534(10) 0.11803(3) 0.53328(5) 0.02412(18) Uani 1 1 d . C 5 Cl5 Cl 0.6751(2) 0.17363(5) 0.38047(10) 0.0799(5) Uani 1 1 d . D . Cl3A Cl 0.9585(7) 0.17041(15) 0.3064(2) 0.0748(12) Uani 0.544(10) 1 d P D 1 Cl4A Cl 0.9712(11) 0.23654(9) 0.4263(2) 0.083(3) Uani 0.544(10) 1 d P D 1 Cl3B Cl 0.9905(6) 0.1892(3) 0.3253(3) 0.0683(17) Uani 0.456(10) 1 d P D 2 Cl4B Cl 0.8547(8) 0.23947(8) 0.4467(2) 0.0489(14) Uani 0.456(10) 1 d P D 2 N1 N 0.7941(4) 0.01259(9) 0.74423(19) 0.0267(3) Uani 1 1 d . A 5 N2 N 0.8049(3) 0.08035(8) 0.72014(16) 0.0172(5) Uani 1 1 d . A 5 N3 N 0.3682(3) 0.01130(8) 0.70536(15) 0.0131(5) Uani 1 1 d . A 5 O1 O 0.6306(3) 0.08931(6) 0.88942(12) 0.0149(4) Uani 1 1 d . A 5 O2 O 0.6731(3) 0.14153(7) 0.98181(13) 0.0198(5) Uani 1 1 d . A 5 O3 O 0.1804(3) 0.24429(7) 0.71528(15) 0.0312(6) Uani 1 1 d . A 5 Ru1 Ru 0.49888(3) 0.053131(7) 0.793409(14) 0.01125(7) Uani 1 1 d . A 5 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0122(14) 0.0156(14) 0.0118(13) -0.0020(11) 0.0011(11) 0.0000(11) C2 0.0138(16) 0.0259(18) 0.0300(18) 0.0015(14) 0.0089(13) 0.0041(13) C3 0.0167(17) 0.0292(19) 0.041(2) 0.0115(16) 0.0182(15) 0.0074(14) C4 0.0166(6) 0.0195(6) 0.0445(7) 0.0008(5) 0.0071(5) 0.0025(5) C5 0.0166(6) 0.0195(6) 0.0445(7) 0.0008(5) 0.0071(5) 0.0025(5) C6 0.0166(6) 0.0195(6) 0.0445(7) 0.0008(5) 0.0071(5) 0.0025(5) C7 0.0166(6) 0.0195(6) 0.0445(7) 0.0008(5) 0.0071(5) 0.0025(5) C8 0.0166(6) 0.0195(6) 0.0445(7) 0.0008(5) 0.0071(5) 0.0025(5) C9 0.0166(6) 0.0195(6) 0.0445(7) 0.0008(5) 0.0071(5) 0.0025(5) C10 0.037(2) 0.0290(19) 0.0177(16) 0.0048(14) 0.0028(14) 0.0019(16) C11 0.0166(6) 0.0195(6) 0.0445(7) 0.0008(5) 0.0071(5) 0.0025(5) C12 0.030(2) 0.045(2) 0.034(2) -0.0219(18) 0.0037(16) 0.0003(18) C13 0.0151(15) 0.0162(15) 0.0230(16) 0.0022(12) 0.0108(12) -0.0005(12) C14 0.0196(17) 0.0255(17) 0.0219(16) 0.0009(13) 0.0082(13) -0.0079(13) C15 0.031(2) 0.0212(17) 0.0325(19) -0.0056(14) 0.0145(15) -0.0104(14) C16 0.0297(19) 0.0195(17) 0.0353(19) 0.0016(14) 0.0161(16) -0.0011(14) C17 0.0220(17) 0.0226(17) 0.0262(17) 0.0059(13) 0.0100(14) 0.0022(13) C18 0.0176(16) 0.0189(16) 0.0212(16) -0.0001(12) 0.0108(13) -0.0010(12) C19 0.0239(18) 0.038(2) 0.0253(18) 0.0003(15) 0.0040(14) -0.0118(15) C20 0.053(3) 0.0171(19) 0.058(3) 0.0018(18) 0.014(2) 0.0020(17) C21 0.0306(19) 0.0238(17) 0.0216(16) -0.0023(13) 0.0088(14) -0.0003(14) C22 0.0113(14) 0.0183(15) 0.0149(14) -0.0004(12) 0.0043(11) -0.0015(11) C23 0.0112(14) 0.0153(15) 0.0204(15) 0.0003(12) 0.0065(12) -0.0009(11) C24 0.0158(15) 0.0174(15) 0.0195(15) -0.0011(12) 0.0049(12) 0.0009(12) C25 0.0258(18) 0.0227(17) 0.0240(17) -0.0061(14) 0.0026(14) 0.0029(14) C26 0.036(2) 0.0179(17) 0.0299(19) -0.0058(14) 0.0050(15) 0.0067(15) C27 0.0227(17) 0.0178(16) 0.0286(18) 0.0015(13) 0.0075(14) 0.0048(13) C28 0.0154(15) 0.0188(16) 0.0195(15) 0.0006(12) 0.0044(12) 0.0013(12) C29 0.0154(15) 0.0171(15) 0.0169(15) -0.0021(12) 0.0053(12) -0.0023(12) C30 0.0170(16) 0.0233(17) 0.0185(15) -0.0022(13) -0.0011(12) 0.0024(13) C31 0.033(2) 0.033(2) 0.0219(17) 0.0035(15) 0.0068(15) 0.0033(16) C32 0.030(2) 0.031(2) 0.036(2) -0.0092(16) -0.0094(16) 0.0025(16) C33 0.039(2) 0.0264(19) 0.0290(19) 0.0046(15) -0.0001(16) 0.0125(16) C34 0.0122(15) 0.0180(15) 0.0226(16) -0.0001(12) 0.0045(12) 0.0028(12) C35 0.0157(16) 0.0161(16) 0.0342(18) -0.0039(13) 0.0071(13) -0.0014(12) C36 0.0155(16) 0.0241(17) 0.0300(18) -0.0140(14) 0.0063(13) -0.0024(13) C37 0.0177(16) 0.0286(18) 0.0198(16) -0.0061(13) 0.0053(13) 0.0002(13) C38 0.0159(16) 0.0209(16) 0.0187(15) -0.0028(12) 0.0067(12) -0.0002(12) C45 0.097(4) 0.032(2) 0.032(2) 0.0091(18) -0.013(2) -0.011(2) Cl1 0.0204(4) 0.0294(4) 0.0202(4) -0.0007(3) 0.0103(3) -0.0056(3) Cl2 0.0262(4) 0.0249(4) 0.0201(4) 0.0001(3) 0.0014(3) -0.0017(3) Cl5 0.0787(10) 0.0860(11) 0.0736(10) 0.0317(8) 0.0111(8) 0.0207(8) Cl3A 0.122(3) 0.066(2) 0.0377(15) 0.0035(14) 0.0179(16) -0.045(2) Cl4A 0.152(6) 0.0319(13) 0.0451(16) 0.0077(11) -0.033(3) -0.0177(19) Cl3B 0.060(2) 0.094(4) 0.053(2) 0.028(3) 0.0150(17) -0.006(2) Cl4B 0.077(3) 0.0247(12) 0.0368(14) 0.0017(9) -0.0103(16) -0.0018(13) N1 0.0166(6) 0.0195(6) 0.0445(7) 0.0008(5) 0.0071(5) 0.0025(5) N2 0.0116(13) 0.0180(13) 0.0239(14) 0.0037(11) 0.0080(10) 0.0007(10) N3 0.0084(12) 0.0141(12) 0.0178(12) -0.0016(10) 0.0053(10) 0.0009(9) O1 0.0148(11) 0.0161(11) 0.0136(10) -0.0009(8) 0.0025(8) 0.0012(8) O2 0.0210(12) 0.0189(11) 0.0176(11) -0.0045(9) -0.0016(9) 0.0013(9) O3 0.0398(15) 0.0184(12) 0.0328(14) 0.0001(10) 0.0005(11) 0.0127(11) Ru1 0.00920(12) 0.01192(12) 0.01316(12) -0.00055(9) 0.00344(8) -0.00014(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N2 1.341(4) . ? C1 N1 1.342(4) . ? C1 Ru1 2.037(3) . ? C2 N1 1.481(4) . ? C2 C3 1.519(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 N2 1.481(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C9 1.400(5) . ? C4 C5 1.407(5) . ? C4 N1 1.428(4) . ? C5 C6 1.394(5) . ? C5 C10 1.502(5) . ? C6 C7 1.396(5) . ? C6 H6 0.9500 . ? C7 C8 1.379(5) . ? C7 C11 1.509(5) . ? C8 C9 1.400(5) . ? C8 H8 0.9500 . ? C9 C12 1.505(5) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C18 1.400(4) . ? C13 C14 1.402(5) . ? C13 N2 1.434(4) . ? C14 C15 1.392(5) . ? C14 C19 1.514(5) . ? C15 C16 1.393(5) . ? C15 H15 0.9500 . ? C16 C17 1.381(5) . ? C16 C20 1.513(5) . ? C17 C18 1.392(5) . ? C17 H17 0.9500 . ? C18 C21 1.510(4) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.463(4) . ? C22 Ru1 1.828(3) . ? C22 H22 0.9500 . ? C23 C28 1.405(4) . ? C23 C24 1.417(4) . ? C24 C25 1.396(5) . ? C24 C29 1.462(4) . ? C25 C26 1.380(5) . ? C25 H25 0.9500 . ? C26 C27 1.396(5) . ? C26 H26 0.9500 . ? C27 O3 1.354(4) . ? C27 C28 1.398(5) . ? C28 H28 0.9500 . ? C29 O1 1.234(4) . ? C29 O2 1.333(4) . ? C30 O2 1.479(4) . ? C30 C32 1.509(5) . ? C30 C31 1.510(5) . ? C30 H30 1.0000 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 O3 1.436(4) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 N3 1.348(4) . ? C34 C35 1.386(4) . ? C34 H34 0.9500 . ? C35 C36 1.392(5) . ? C35 H35 0.9500 . ? C36 C37 1.382(5) . ? C36 H36 0.9500 . ? C37 C38 1.387(4) . ? C37 H37 0.9500 . ? C38 N3 1.351(4) . ? C38 H38 0.9500 . ? C45 Cl5 1.735(6) . ? C45 Cl4A 1.740(5) . ? C45 Cl3A 1.856(7) . ? C45 H45 1.0000 . ? Cl1 Ru1 2.3753(12) . ? N3 Ru1 2.092(3) . ? O1 Ru1 2.074(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 C1 N1 108.1(3) . . ? N2 C1 Ru1 130.5(2) . . ? N1 C1 Ru1 120.8(2) . . ? N1 C2 C3 102.8(3) . . ? N1 C2 H2A 111.2 . . ? C3 C2 H2A 111.2 . . ? N1 C2 H2B 111.2 . . ? C3 C2 H2B 111.2 . . ? H2A C2 H2B 109.1 . . ? N2 C3 C2 102.4(3) . . ? N2 C3 H3A 111.3 . . ? C2 C3 H3A 111.3 . . ? N2 C3 H3B 111.3 . . ? C2 C3 H3B 111.3 . . ? H3A C3 H3B 109.2 . . ? C9 C4 C5 121.6(3) . . ? C9 C4 N1 118.4(3) . . ? C5 C4 N1 120.0(3) . . ? C6 C5 C4 118.4(3) . . ? C6 C5 C10 119.3(3) . . ? C4 C5 C10 122.4(3) . . ? C5 C6 C7 121.1(4) . . ? C5 C6 H6 119.4 . . ? C7 C6 H6 119.4 . . ? C8 C7 C6 119.1(3) . . ? C8 C7 C11 119.7(3) . . ? C6 C7 C11 121.2(3) . . ? C7 C8 C9 122.1(3) . . ? C7 C8 H8 118.9 . . ? C9 C8 H8 118.9 . . ? C4 C9 C8 117.7(3) . . ? C4 C9 C12 122.2(3) . . ? C8 C9 C12 120.1(3) . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C18 C13 C14 121.7(3) . . ? C18 C13 N2 119.3(3) . . ? C14 C13 N2 118.9(3) . . ? C15 C14 C13 117.8(3) . . ? C15 C14 C19 120.1(3) . . ? C13 C14 C19 122.1(3) . . ? C14 C15 C16 121.7(3) . . ? C14 C15 H15 119.2 . . ? C16 C15 H15 119.2 . . ? C17 C16 C15 118.8(3) . . ? C17 C16 C20 120.7(3) . . ? C15 C16 C20 120.5(3) . . ? C16 C17 C18 121.9(3) . . ? C16 C17 H17 119.1 . . ? C18 C17 H17 119.1 . . ? C17 C18 C13 117.9(3) . . ? C17 C18 C21 119.4(3) . . ? C13 C18 C21 122.6(3) . . ? C23 C22 Ru1 125.9(2) . . ? C23 C22 H22 117.0 . . ? Ru1 C22 H22 117.0 . . ? C28 C23 C24 119.1(3) . . ? C28 C23 C22 115.3(3) . . ? C24 C23 C22 125.6(3) . . ? C25 C24 C23 119.4(3) . . ? C25 C24 C29 120.0(3) . . ? C23 C24 C29 120.4(3) . . ? C26 C25 C24 121.2(3) . . ? C26 C25 H25 119.4 . . ? C24 C25 H25 119.4 . . ? C25 C26 C27 119.9(3) . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? O3 C27 C26 116.1(3) . . ? O3 C27 C28 123.8(3) . . ? C26 C27 C28 120.0(3) . . ? C27 C28 C23 120.3(3) . . ? C27 C28 H28 119.8 . . ? C23 C28 H28 119.8 . . ? O1 C29 O2 120.1(3) . . ? O1 C29 C24 125.3(3) . . ? O2 C29 C24 114.5(3) . . ? O2 C30 C32 104.5(3) . . ? O2 C30 C31 110.0(3) . . ? C32 C30 C31 113.6(3) . . ? O2 C30 H30 109.5 . . ? C32 C30 H30 109.5 . . ? C31 C30 H30 109.5 . . ? N3 C34 C35 122.9(3) . . ? N3 C34 H34 118.5 . . ? C35 C34 H34 118.5 . . ? C34 C35 C36 119.5(3) . . ? C34 C35 H35 120.2 . . ? C36 C35 H35 120.2 . . ? C37 C36 C35 117.6(3) . . ? C37 C36 H36 121.2 . . ? C35 C36 H36 121.2 . . ? C36 C37 C38 120.1(3) . . ? C36 C37 H37 119.9 . . ? C38 C37 H37 119.9 . . ? N3 C38 C37 122.4(3) . . ? N3 C38 H38 118.8 . . ? C37 C38 H38 118.8 . . ? Cl5 C45 Cl4A 125.3(4) . . ? Cl5 C45 Cl3A 102.6(3) . . ? Cl4A C45 Cl3A 105.4(3) . . ? Cl5 C45 H45 107.4 . . ? Cl4A C45 H45 107.4 . . ? Cl3A C45 H45 107.4 . . ? C1 N1 C4 127.4(3) . . ? C1 N1 C2 112.9(3) . . ? C4 N1 C2 119.2(3) . . ? C1 N2 C13 127.2(3) . . ? C1 N2 C3 113.3(3) . . ? C13 N2 C3 119.0(2) . . ? C34 N3 C38 117.4(3) . . ? C34 N3 Ru1 116.9(2) . . ? C38 N3 Ru1 125.7(2) . . ? C29 O1 Ru1 127.1(2) . . ? C29 O2 C30 118.1(2) . . ? C27 O3 C33 117.4(3) . . ? C22 Ru1 C1 97.97(13) . . ? C22 Ru1 O1 90.53(12) . . ? C1 Ru1 O1 89.08(10) . . ? C22 Ru1 N3 95.05(12) . . ? C1 Ru1 N3 92.44(11) . . ? O1 Ru1 N3 173.96(9) . . ? C22 Ru1 Cl1 104.89(10) . . ? C1 Ru1 Cl1 156.56(8) . . ? O1 Ru1 Cl1 85.63(7) . . ? N3 Ru1 Cl1 90.68(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C2 C3 N2 6.1(3) . . . . ? C9 C4 C5 C6 -1.9(5) . . . . ? N1 C4 C5 C6 -178.4(3) . . . . ? C9 C4 C5 C10 177.0(3) . . . . ? N1 C4 C5 C10 0.6(5) . . . . ? C4 C5 C6 C7 2.2(5) . . . . ? C10 C5 C6 C7 -176.7(3) . . . . ? C5 C6 C7 C8 -0.7(5) . . . . ? C5 C6 C7 C11 179.6(3) . . . . ? C6 C7 C8 C9 -1.2(5) . . . . ? C11 C7 C8 C9 178.4(3) . . . . ? C5 C4 C9 C8 0.1(5) . . . . ? N1 C4 C9 C8 176.6(3) . . . . ? C5 C4 C9 C12 178.1(3) . . . . ? N1 C4 C9 C12 -5.4(5) . . . . ? C7 C8 C9 C4 1.5(5) . . . . ? C7 C8 C9 C12 -176.5(3) . . . . ? C18 C13 C14 C15 4.0(5) . . . . ? N2 C13 C14 C15 179.8(3) . . . . ? C18 C13 C14 C19 -174.7(3) . . . . ? N2 C13 C14 C19 1.1(5) . . . . ? C13 C14 C15 C16 -0.9(5) . . . . ? C19 C14 C15 C16 177.8(3) . . . . ? C14 C15 C16 C17 -1.9(5) . . . . ? C14 C15 C16 C20 178.4(3) . . . . ? C15 C16 C17 C18 1.6(5) . . . . ? C20 C16 C17 C18 -178.7(3) . . . . ? C16 C17 C18 C13 1.4(5) . . . . ? C16 C17 C18 C21 -177.1(3) . . . . ? C14 C13 C18 C17 -4.3(5) . . . . ? N2 C13 C18 C17 179.9(3) . . . . ? C14 C13 C18 C21 174.1(3) . . . . ? N2 C13 C18 C21 -1.6(5) . . . . ? Ru1 C22 C23 C28 -168.2(2) . . . . ? Ru1 C22 C23 C24 10.8(4) . . . . ? C28 C23 C24 C25 0.5(5) . . . . ? C22 C23 C24 C25 -178.5(3) . . . . ? C28 C23 C24 C29 -174.9(3) . . . . ? C22 C23 C24 C29 6.2(5) . . . . ? C23 C24 C25 C26 0.0(5) . . . . ? C29 C24 C25 C26 175.4(3) . . . . ? C24 C25 C26 C27 -0.5(6) . . . . ? C25 C26 C27 O3 -178.8(3) . . . . ? C25 C26 C27 C28 0.6(5) . . . . ? O3 C27 C28 C23 179.3(3) . . . . ? C26 C27 C28 C23 -0.1(5) . . . . ? C24 C23 C28 C27 -0.5(5) . . . . ? C22 C23 C28 C27 178.6(3) . . . . ? C25 C24 C29 O1 -177.8(3) . . . . ? C23 C24 C29 O1 -2.5(5) . . . . ? C25 C24 C29 O2 -1.3(4) . . . . ? C23 C24 C29 O2 174.0(3) . . . . ? N3 C34 C35 C36 0.1(5) . . . . ? C34 C35 C36 C37 0.3(5) . . . . ? C35 C36 C37 C38 -0.1(5) . . . . ? C36 C37 C38 N3 -0.5(5) . . . . ? N2 C1 N1 C4 175.3(3) . . . . ? Ru1 C1 N1 C4 3.3(5) . . . . ? N2 C1 N1 C2 3.7(4) . . . . ? Ru1 C1 N1 C2 -168.3(2) . . . . ? C9 C4 N1 C1 113.4(4) . . . . ? C5 C4 N1 C1 -70.0(5) . . . . ? C9 C4 N1 C2 -75.4(4) . . . . ? C5 C4 N1 C2 101.1(4) . . . . ? C3 C2 N1 C1 -6.4(4) . . . . ? C3 C2 N1 C4 -178.8(3) . . . . ? N1 C1 N2 C13 172.4(3) . . . . ? Ru1 C1 N2 C13 -16.7(5) . . . . ? N1 C1 N2 C3 0.9(4) . . . . ? Ru1 C1 N2 C3 171.8(2) . . . . ? C18 C13 N2 C1 -79.7(4) . . . . ? C14 C13 N2 C1 104.4(4) . . . . ? C18 C13 N2 C3 91.4(4) . . . . ? C14 C13 N2 C3 -84.5(4) . . . . ? C2 C3 N2 C1 -4.7(4) . . . . ? C2 C3 N2 C13 -177.0(3) . . . . ? C35 C34 N3 C38 -0.6(4) . . . . ? C35 C34 N3 Ru1 178.3(2) . . . . ? C37 C38 N3 C34 0.8(4) . . . . ? C37 C38 N3 Ru1 -178.0(2) . . . . ? O2 C29 O1 Ru1 167.5(2) . . . . ? C24 C29 O1 Ru1 -16.2(4) . . . . ? O1 C29 O2 C30 1.2(4) . . . . ? C24 C29 O2 C30 -175.5(3) . . . . ? C32 C30 O2 C29 157.8(3) . . . . ? C31 C30 O2 C29 -79.9(3) . . . . ? C26 C27 O3 C33 179.6(3) . . . . ? C28 C27 O3 C33 0.2(5) . . . . ? C23 C22 Ru1 C1 -109.4(3) . . . . ? C23 C22 Ru1 O1 -20.3(3) . . . . ? C23 C22 Ru1 N3 157.4(3) . . . . ? C23 C22 Ru1 Cl1 65.4(3) . . . . ? N2 C1 Ru1 C22 31.2(3) . . . . ? N1 C1 Ru1 C22 -158.8(3) . . . . ? N2 C1 Ru1 O1 -59.2(3) . . . . ? N1 C1 Ru1 O1 110.8(2) . . . . ? N2 C1 Ru1 N3 126.7(3) . . . . ? N1 C1 Ru1 N3 -63.4(3) . . . . ? N2 C1 Ru1 Cl1 -136.0(2) . . . . ? N1 C1 Ru1 Cl1 34.0(4) . . . . ? C29 O1 Ru1 C22 24.5(3) . . . . ? C29 O1 Ru1 C1 122.4(3) . . . . ? C29 O1 Ru1 N3 -132.9(8) . . . . ? C29 O1 Ru1 Cl1 -80.4(2) . . . . ? C34 N3 Ru1 C22 -155.0(2) . . . . ? C38 N3 Ru1 C22 23.7(3) . . . . ? C34 N3 Ru1 C1 106.7(2) . . . . ? C38 N3 Ru1 C1 -74.5(3) . . . . ? C34 N3 Ru1 O1 2.3(10) . . . . ? C38 N3 Ru1 O1 -179(11) . . . . ? C34 N3 Ru1 Cl1 -50.0(2) . . . . ? C38 N3 Ru1 Cl1 128.7(2) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 2.080 _refine_diff_density_min -2.154 _refine_diff_density_rms 0.088 #Added by publCIF data_ja2010_043_0m _database_code_depnum_ccdc_archive 'CCDC 799955' #TrackingRef '3070_web_deposit_cif_file_0_JoergAlbering_1289066111.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C33 H40 Cl2 N2 O3 Ru, C H2 Cl2' _chemical_formula_sum 'C34 H42 Cl4 N2 O3 Ru' _chemical_formula_weight 769.57 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.4417(4) _cell_length_b 8.3267(2) _cell_length_c 25.4581(6) _cell_angle_alpha 90.00 _cell_angle_beta 109.1840(10) _cell_angle_gamma 90.00 _cell_volume 3492.01(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9910 _cell_measurement_theta_min 2.589 _cell_measurement_theta_max 30.489 _exptl_crystal_description needle _exptl_crystal_colour green _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.464 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1584 _exptl_absorpt_coefficient_mu 0.791 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8089 _exptl_absorpt_correction_T_max 0.9615 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 28356 _diffrn_reflns_av_R_equivalents 0.0369 _diffrn_reflns_av_sigmaI/netI 0.0346 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8026 _reflns_number_gt 7008 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+3.1922P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8026 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0329 _refine_ls_R_factor_gt 0.0264 _refine_ls_wR_factor_ref 0.0653 _refine_ls_wR_factor_gt 0.0617 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.765000(8) 0.912639(16) 0.028037(6) 0.01049(5) Uani 1 1 d . . . Cl2 Cl 0.78078(3) 1.01261(5) -0.055008(18) 0.01510(9) Uani 1 1 d . . . Cl1 Cl 0.68116(3) 1.13185(6) 0.03241(2) 0.02414(11) Uani 1 1 d . . . Cl3 Cl 0.60055(4) 0.15364(8) 0.81859(3) 0.04233(16) Uani 1 1 d . . . Cl4 Cl 0.53215(3) 0.32322(6) 0.89279(2) 0.02883(12) Uani 1 1 d . . . O1 O 0.74912(7) 0.83360(15) 0.10180(5) 0.0135(3) Uani 1 1 d . . . O2 O 0.76949(8) 0.81100(16) 0.19276(5) 0.0171(3) Uani 1 1 d . . . O3 O 1.11006(8) 1.10967(18) 0.22041(6) 0.0220(3) Uani 1 1 d . . . N1 N 0.72668(9) 0.61171(18) -0.03451(6) 0.0143(3) Uani 1 1 d . . . N2 N 0.84640(9) 0.58328(18) 0.02790(7) 0.0146(3) Uani 1 1 d . . . C1 C 0.78474(11) 0.6867(2) 0.00654(7) 0.0121(3) Uani 1 1 d . . . C2 C 0.74578(12) 0.4410(2) -0.04096(9) 0.0190(4) Uani 1 1 d . . . H2A H 0.7432 0.4173 -0.0796 0.023 Uiso 1 1 calc R . . H2B H 0.7083 0.3684 -0.0304 0.023 Uiso 1 1 calc R . . C3 C 0.83225(12) 0.4259(2) -0.00075(10) 0.0238(4) Uani 1 1 d . . . H3A H 0.8368 0.3370 0.0259 0.029 Uiso 1 1 calc R . . H3B H 0.8712 0.4075 -0.0209 0.029 Uiso 1 1 calc R . . C4 C 0.64638(11) 0.6717(2) -0.06252(8) 0.0135(4) Uani 1 1 d . . . C5 C 0.62492(11) 0.7123(2) -0.11892(8) 0.0161(4) Uani 1 1 d . . . C6 C 0.54533(12) 0.7614(2) -0.14639(8) 0.0173(4) Uani 1 1 d . . . H6 H 0.5298 0.7882 -0.1847 0.021 Uiso 1 1 calc R . . C7 C 0.48789(12) 0.7723(2) -0.11918(8) 0.0180(4) Uani 1 1 d . . . C8 C 0.51093(11) 0.7288(2) -0.06338(8) 0.0179(4) Uani 1 1 d . . . H8 H 0.4724 0.7363 -0.0444 0.021 Uiso 1 1 calc R . . C9 C 0.58912(11) 0.6743(2) -0.03461(8) 0.0156(4) Uani 1 1 d . . . C10 C 0.68460(12) 0.7018(3) -0.15013(8) 0.0223(4) Uani 1 1 d . . . H10A H 0.6816 0.5949 -0.1668 0.033 Uiso 1 1 calc R . . H10B H 0.7396 0.7203 -0.1244 0.033 Uiso 1 1 calc R . . H10C H 0.6714 0.7834 -0.1795 0.033 Uiso 1 1 calc R . . C11 C 0.40345(13) 0.8347(3) -0.14891(9) 0.0269(5) Uani 1 1 d . . . H11A H 0.3649 0.7830 -0.1336 0.040 Uiso 1 1 calc R . . H11B H 0.3884 0.8105 -0.1887 0.040 Uiso 1 1 calc R . . H11C H 0.4022 0.9512 -0.1437 0.040 Uiso 1 1 calc R . . C12 C 0.60821(12) 0.6107(3) 0.02373(8) 0.0217(4) Uani 1 1 d . . . H12A H 0.6404 0.6902 0.0503 0.033 Uiso 1 1 calc R . . H12B H 0.6392 0.5107 0.0276 0.033 Uiso 1 1 calc R . . H12C H 0.5575 0.5899 0.0312 0.033 Uiso 1 1 calc R . . C13 C 0.92492(11) 0.6174(2) 0.06687(8) 0.0140(4) Uani 1 1 d . . . C14 C 0.98247(11) 0.6957(2) 0.04863(8) 0.0146(4) Uani 1 1 d . . . C15 C 1.05920(11) 0.7252(2) 0.08721(8) 0.0197(4) Uani 1 1 d . . . H15 H 1.0981 0.7827 0.0758 0.024 Uiso 1 1 calc R . . C16 C 1.08012(12) 0.6722(3) 0.14214(9) 0.0231(4) Uani 1 1 d . . . C17 C 1.02233(13) 0.5906(3) 0.15839(9) 0.0245(4) Uani 1 1 d . . . H17 H 1.0363 0.5532 0.1956 0.029 Uiso 1 1 calc R . . C18 C 0.94409(12) 0.5617(2) 0.12164(8) 0.0190(4) Uani 1 1 d . . . C19 C 0.96353(12) 0.7457(2) -0.01137(8) 0.0195(4) Uani 1 1 d . . . H19A H 1.0075 0.8135 -0.0149 0.029 Uiso 1 1 calc R . . H19B H 0.9125 0.8061 -0.0235 0.029 Uiso 1 1 calc R . . H19C H 0.9583 0.6499 -0.0347 0.029 Uiso 1 1 calc R . . C20 C 1.16377(14) 0.7045(3) 0.18284(10) 0.0361(6) Uani 1 1 d . . . H20A H 1.1601 0.7856 0.2098 0.054 Uiso 1 1 calc R . . H20B H 1.1992 0.7440 0.1627 0.054 Uiso 1 1 calc R . . H20C H 1.1863 0.6050 0.2024 0.054 Uiso 1 1 calc R . . C21 C 0.88332(14) 0.4728(3) 0.14139(10) 0.0291(5) Uani 1 1 d . . . H21A H 0.8947 0.3574 0.1426 0.044 Uiso 1 1 calc R . . H21B H 0.8284 0.4931 0.1157 0.044 Uiso 1 1 calc R . . H21C H 0.8873 0.5103 0.1787 0.044 Uiso 1 1 calc R . . C22 C 0.86922(11) 0.9656(2) 0.06620(7) 0.0136(4) Uani 1 1 d . . . H22 H 0.9019 0.9921 0.0441 0.016 Uiso 1 1 calc R . . C23 C 0.91009(11) 0.9732(2) 0.12635(7) 0.0124(3) Uani 1 1 d . . . C24 C 0.98865(11) 1.0380(2) 0.14410(8) 0.0147(4) Uani 1 1 d . . . H24 H 1.0118 1.0743 0.1172 0.018 Uiso 1 1 calc R . . C25 C 1.03330(11) 1.0502(2) 0.20028(8) 0.0160(4) Uani 1 1 d . . . C26 C 0.99956(11) 0.9985(2) 0.24029(8) 0.0172(4) Uani 1 1 d . . . H26 H 1.0298 1.0067 0.2788 0.021 Uiso 1 1 calc R . . C27 C 0.92213(11) 0.9356(2) 0.22343(8) 0.0158(4) Uani 1 1 d . . . H27 H 0.8995 0.9005 0.2507 0.019 Uiso 1 1 calc R . . C28 C 0.87604(11) 0.9223(2) 0.16687(8) 0.0134(3) Uani 1 1 d . . . C29 C 0.79399(11) 0.8539(2) 0.15022(8) 0.0130(3) Uani 1 1 d . . . C30 C 0.68614(11) 0.7472(2) 0.17982(8) 0.0155(4) Uani 1 1 d . . . H30 H 0.6491 0.8025 0.1461 0.019 Uiso 1 1 calc R . . C31 C 0.68556(12) 0.5684(2) 0.16924(9) 0.0195(4) Uani 1 1 d . . . H31A H 0.7086 0.5473 0.1396 0.029 Uiso 1 1 calc R . . H31B H 0.6296 0.5286 0.1579 0.029 Uiso 1 1 calc R . . H31C H 0.7181 0.5135 0.2033 0.029 Uiso 1 1 calc R . . C32 C 0.66105(12) 0.7877(3) 0.22994(8) 0.0221(4) Uani 1 1 d . . . H32A H 0.6977 0.7341 0.2629 0.033 Uiso 1 1 calc R . . H32B H 0.6053 0.7509 0.2234 0.033 Uiso 1 1 calc R . . H32C H 0.6640 0.9041 0.2358 0.033 Uiso 1 1 calc R . . C33 C 1.14457(12) 1.1756(3) 0.18119(9) 0.0265(5) Uani 1 1 d . . . H33A H 1.1499 1.0908 0.1559 0.040 Uiso 1 1 calc R . . H33B H 1.1982 1.2203 0.2011 0.040 Uiso 1 1 calc R . . H33C H 1.1092 1.2608 0.1597 0.040 Uiso 1 1 calc R . . C34 C 0.58504(14) 0.1496(2) 0.88357(9) 0.0242(4) Uani 1 1 d . . . H34A H 0.6381 0.1437 0.9136 0.029 Uiso 1 1 calc R . . H34B H 0.5535 0.0526 0.8860 0.029 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01122(7) 0.01038(7) 0.01037(8) -0.00006(5) 0.00422(5) -0.00052(5) Cl2 0.0168(2) 0.0168(2) 0.0123(2) 0.00196(16) 0.00567(16) -0.00102(17) Cl1 0.0313(3) 0.0194(2) 0.0281(3) 0.00584(19) 0.0185(2) 0.0109(2) Cl3 0.0585(4) 0.0427(3) 0.0338(3) 0.0147(3) 0.0262(3) 0.0213(3) Cl4 0.0216(2) 0.0250(3) 0.0353(3) -0.0069(2) 0.0029(2) 0.0056(2) O1 0.0144(6) 0.0144(6) 0.0125(6) 0.0000(5) 0.0053(5) -0.0017(5) O2 0.0140(6) 0.0247(7) 0.0133(6) 0.0022(5) 0.0055(5) -0.0050(5) O3 0.0146(7) 0.0367(8) 0.0146(7) -0.0034(6) 0.0046(5) -0.0088(6) N1 0.0134(7) 0.0128(7) 0.0164(8) -0.0030(6) 0.0045(6) -0.0013(6) N2 0.0126(7) 0.0127(7) 0.0185(8) -0.0018(6) 0.0050(6) 0.0007(6) C1 0.0130(8) 0.0137(8) 0.0119(8) 0.0012(7) 0.0074(7) -0.0015(7) C2 0.0196(9) 0.0133(9) 0.0227(10) -0.0041(8) 0.0052(8) -0.0003(7) C3 0.0192(10) 0.0149(9) 0.0364(12) -0.0097(9) 0.0079(9) 0.0005(8) C4 0.0129(8) 0.0119(8) 0.0156(9) -0.0038(7) 0.0045(7) -0.0036(7) C5 0.0192(9) 0.0126(8) 0.0176(9) -0.0040(7) 0.0076(8) -0.0043(7) C6 0.0231(10) 0.0130(9) 0.0141(9) -0.0018(7) 0.0039(8) -0.0026(7) C7 0.0188(9) 0.0107(8) 0.0224(10) -0.0030(7) 0.0039(8) 0.0003(7) C8 0.0157(9) 0.0173(9) 0.0233(10) -0.0050(8) 0.0099(8) -0.0021(7) C9 0.0179(9) 0.0142(9) 0.0153(9) -0.0031(7) 0.0063(7) -0.0034(7) C10 0.0233(10) 0.0295(11) 0.0165(10) -0.0031(8) 0.0099(8) -0.0040(9) C11 0.0233(11) 0.0238(11) 0.0304(12) -0.0017(9) 0.0042(9) 0.0070(9) C12 0.0189(10) 0.0293(11) 0.0182(10) 0.0006(8) 0.0080(8) -0.0050(8) C13 0.0121(8) 0.0132(8) 0.0166(9) -0.0007(7) 0.0046(7) 0.0024(7) C14 0.0157(9) 0.0141(8) 0.0150(9) -0.0027(7) 0.0062(7) 0.0024(7) C15 0.0142(9) 0.0219(10) 0.0242(10) -0.0056(8) 0.0081(8) 0.0007(8) C16 0.0164(9) 0.0288(11) 0.0213(10) -0.0067(9) 0.0022(8) 0.0069(8) C17 0.0252(11) 0.0312(11) 0.0155(10) 0.0020(9) 0.0045(8) 0.0110(9) C18 0.0204(10) 0.0188(9) 0.0205(10) 0.0026(8) 0.0106(8) 0.0067(8) C19 0.0190(9) 0.0235(10) 0.0186(10) 0.0010(8) 0.0097(8) 0.0009(8) C20 0.0219(11) 0.0495(15) 0.0286(12) -0.0103(11) -0.0030(9) 0.0067(10) C21 0.0303(12) 0.0318(12) 0.0306(12) 0.0118(10) 0.0176(10) 0.0069(10) C22 0.0178(9) 0.0123(8) 0.0124(9) -0.0004(7) 0.0073(7) -0.0008(7) C23 0.0132(8) 0.0118(8) 0.0124(9) -0.0017(7) 0.0045(7) 0.0010(7) C24 0.0157(9) 0.0158(9) 0.0147(9) -0.0011(7) 0.0078(7) -0.0020(7) C25 0.0135(9) 0.0185(9) 0.0161(9) -0.0027(7) 0.0051(7) -0.0013(7) C26 0.0187(9) 0.0208(9) 0.0119(9) -0.0017(7) 0.0045(7) -0.0009(8) C27 0.0169(9) 0.0190(9) 0.0134(9) -0.0002(7) 0.0077(7) -0.0002(7) C28 0.0140(8) 0.0133(8) 0.0139(9) -0.0005(7) 0.0057(7) -0.0002(7) C29 0.0147(9) 0.0112(8) 0.0156(9) 0.0009(7) 0.0082(7) 0.0013(7) C30 0.0115(8) 0.0198(9) 0.0160(9) 0.0023(7) 0.0054(7) -0.0021(7) C31 0.0175(9) 0.0194(10) 0.0217(10) 0.0052(8) 0.0067(8) 0.0007(8) C32 0.0210(10) 0.0300(11) 0.0185(10) -0.0014(8) 0.0106(8) -0.0064(8) C33 0.0181(10) 0.0418(13) 0.0205(11) -0.0022(9) 0.0077(8) -0.0126(9) C34 0.0301(11) 0.0168(9) 0.0271(11) 0.0011(8) 0.0115(9) 0.0030(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C22 1.8115(18) . ? Ru1 C1 2.0201(18) . ? Ru1 O1 2.0923(12) . ? Ru1 Cl1 2.3643(5) . ? Ru1 Cl2 2.3709(4) . ? Cl3 C34 1.762(2) . ? Cl4 C34 1.772(2) . ? O1 C29 1.235(2) . ? O2 C29 1.337(2) . ? O2 C30 1.480(2) . ? O3 C25 1.360(2) . ? O3 C33 1.434(2) . ? N1 C1 1.346(2) . ? N1 C4 1.436(2) . ? N1 C2 1.481(2) . ? N2 C1 1.345(2) . ? N2 C13 1.431(2) . ? N2 C3 1.481(2) . ? C2 C3 1.524(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.401(3) . ? C4 C9 1.403(2) . ? C5 C6 1.395(3) . ? C5 C10 1.505(3) . ? C6 C7 1.395(3) . ? C6 H6 0.9500 . ? C7 C8 1.391(3) . ? C7 C11 1.510(3) . ? C8 C9 1.395(3) . ? C8 H8 0.9500 . ? C9 C12 1.508(3) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.398(3) . ? C13 C18 1.402(3) . ? C14 C15 1.397(3) . ? C14 C19 1.511(3) . ? C15 C16 1.396(3) . ? C15 H15 0.9500 . ? C16 C17 1.387(3) . ? C16 C20 1.510(3) . ? C17 C18 1.399(3) . ? C17 H17 0.9500 . ? C18 C21 1.508(3) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.463(2) . ? C22 H22 0.9500 . ? C23 C24 1.402(2) . ? C23 C28 1.414(2) . ? C24 C25 1.389(3) . ? C24 H24 0.9500 . ? C25 C26 1.401(3) . ? C26 C27 1.379(3) . ? C26 H26 0.9500 . ? C27 C28 1.404(3) . ? C27 H27 0.9500 . ? C28 C29 1.468(2) . ? C30 C31 1.513(3) . ? C30 C32 1.516(3) . ? C30 H30 1.0000 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C22 Ru1 C1 98.13(7) . . ? C22 Ru1 O1 90.03(7) . . ? C1 Ru1 O1 92.00(6) . . ? C22 Ru1 Cl1 108.31(6) . . ? C1 Ru1 Cl1 153.49(5) . . ? O1 Ru1 Cl1 86.23(4) . . ? C22 Ru1 Cl2 90.16(6) . . ? C1 Ru1 Cl2 90.30(5) . . ? O1 Ru1 Cl2 177.64(4) . . ? Cl1 Ru1 Cl2 91.479(17) . . ? C29 O1 Ru1 128.70(12) . . ? C29 O2 C30 117.89(14) . . ? C25 O3 C33 117.63(15) . . ? C1 N1 C4 125.89(15) . . ? C1 N1 C2 113.08(15) . . ? C4 N1 C2 119.79(15) . . ? C1 N2 C13 127.52(15) . . ? C1 N2 C3 112.69(15) . . ? C13 N2 C3 118.94(15) . . ? N2 C1 N1 108.32(15) . . ? N2 C1 Ru1 132.18(13) . . ? N1 C1 Ru1 119.38(13) . . ? N1 C2 C3 102.34(15) . . ? N1 C2 H2A 111.3 . . ? C3 C2 H2A 111.3 . . ? N1 C2 H2B 111.3 . . ? C3 C2 H2B 111.3 . . ? H2A C2 H2B 109.2 . . ? N2 C3 C2 103.05(15) . . ? N2 C3 H3A 111.2 . . ? C2 C3 H3A 111.2 . . ? N2 C3 H3B 111.2 . . ? C2 C3 H3B 111.2 . . ? H3A C3 H3B 109.1 . . ? C5 C4 C9 121.35(17) . . ? C5 C4 N1 118.76(16) . . ? C9 C4 N1 119.62(16) . . ? C6 C5 C4 118.12(17) . . ? C6 C5 C10 119.95(17) . . ? C4 C5 C10 121.93(17) . . ? C5 C6 C7 121.92(18) . . ? C5 C6 H6 119.0 . . ? C7 C6 H6 119.0 . . ? C8 C7 C6 118.43(17) . . ? C8 C7 C11 120.55(18) . . ? C6 C7 C11 120.99(18) . . ? C7 C8 C9 121.69(17) . . ? C7 C8 H8 119.2 . . ? C9 C8 H8 119.2 . . ? C8 C9 C4 118.36(17) . . ? C8 C9 C12 119.53(17) . . ? C4 C9 C12 121.99(17) . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C7 C11 H11A 109.5 . . ? C7 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C7 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C18 121.47(17) . . ? C14 C13 N2 119.37(17) . . ? C18 C13 N2 119.01(17) . . ? C15 C14 C13 118.36(17) . . ? C15 C14 C19 120.18(17) . . ? C13 C14 C19 121.45(17) . . ? C16 C15 C14 121.56(18) . . ? C16 C15 H15 119.2 . . ? C14 C15 H15 119.2 . . ? C17 C16 C15 118.52(18) . . ? C17 C16 C20 121.0(2) . . ? C15 C16 C20 120.4(2) . . ? C16 C17 C18 121.99(19) . . ? C16 C17 H17 119.0 . . ? C18 C17 H17 119.0 . . ? C17 C18 C13 118.02(18) . . ? C17 C18 C21 119.97(19) . . ? C13 C18 C21 122.01(18) . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C16 C20 H20A 109.5 . . ? C16 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C16 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 Ru1 129.05(13) . . ? C23 C22 H22 115.5 . . ? Ru1 C22 H22 115.5 . . ? C24 C23 C28 118.72(16) . . ? C24 C23 C22 116.27(16) . . ? C28 C23 C22 125.01(16) . . ? C25 C24 C23 121.18(17) . . ? C25 C24 H24 119.4 . . ? C23 C24 H24 119.4 . . ? O3 C25 C24 124.32(17) . . ? O3 C25 C26 115.77(16) . . ? C24 C25 C26 119.91(17) . . ? C27 C26 C25 119.53(17) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C26 C27 C28 121.43(17) . . ? C26 C27 H27 119.3 . . ? C28 C27 H27 119.3 . . ? C27 C28 C23 119.23(16) . . ? C27 C28 C29 120.16(16) . . ? C23 C28 C29 120.60(16) . . ? O1 C29 O2 120.37(16) . . ? O1 C29 C28 125.39(16) . . ? O2 C29 C28 114.24(16) . . ? O2 C30 C31 109.96(15) . . ? O2 C30 C32 105.50(15) . . ? C31 C30 C32 112.43(16) . . ? O2 C30 H30 109.6 . . ? C31 C30 H30 109.6 . . ? C32 C30 H30 109.6 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O3 C33 H33A 109.5 . . ? O3 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? O3 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? Cl3 C34 Cl4 110.85(12) . . ? Cl3 C34 H34A 109.5 . . ? Cl4 C34 H34A 109.5 . . ? Cl3 C34 H34B 109.5 . . ? Cl4 C34 H34B 109.5 . . ? H34A C34 H34B 108.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C22 Ru1 O1 C29 11.89(16) . . . . ? C1 Ru1 O1 C29 110.03(15) . . . . ? Cl1 Ru1 O1 C29 -96.45(15) . . . . ? Cl2 Ru1 O1 C29 -82.8(9) . . . . ? C13 N2 C1 N1 170.83(17) . . . . ? C3 N2 C1 N1 1.6(2) . . . . ? C13 N2 C1 Ru1 -13.3(3) . . . . ? C3 N2 C1 Ru1 177.51(14) . . . . ? C4 N1 C1 N2 170.51(16) . . . . ? C2 N1 C1 N2 3.4(2) . . . . ? C4 N1 C1 Ru1 -6.0(2) . . . . ? C2 N1 C1 Ru1 -173.12(12) . . . . ? C22 Ru1 C1 N2 21.18(18) . . . . ? O1 Ru1 C1 N2 -69.14(17) . . . . ? Cl1 Ru1 C1 N2 -154.69(12) . . . . ? Cl2 Ru1 C1 N2 111.38(17) . . . . ? C22 Ru1 C1 N1 -163.27(14) . . . . ? O1 Ru1 C1 N1 106.41(14) . . . . ? Cl1 Ru1 C1 N1 20.9(2) . . . . ? Cl2 Ru1 C1 N1 -73.07(13) . . . . ? C1 N1 C2 C3 -6.6(2) . . . . ? C4 N1 C2 C3 -174.60(16) . . . . ? C1 N2 C3 C2 -5.6(2) . . . . ? C13 N2 C3 C2 -175.82(16) . . . . ? N1 C2 C3 N2 6.8(2) . . . . ? C1 N1 C4 C5 113.3(2) . . . . ? C2 N1 C4 C5 -80.4(2) . . . . ? C1 N1 C4 C9 -72.6(2) . . . . ? C2 N1 C4 C9 93.7(2) . . . . ? C9 C4 C5 C6 2.3(3) . . . . ? N1 C4 C5 C6 176.31(16) . . . . ? C9 C4 C5 C10 -176.80(17) . . . . ? N1 C4 C5 C10 -2.8(3) . . . . ? C4 C5 C6 C7 0.7(3) . . . . ? C10 C5 C6 C7 179.79(18) . . . . ? C5 C6 C7 C8 -1.6(3) . . . . ? C5 C6 C7 C11 176.51(18) . . . . ? C6 C7 C8 C9 -0.3(3) . . . . ? C11 C7 C8 C9 -178.49(18) . . . . ? C7 C8 C9 C4 3.2(3) . . . . ? C7 C8 C9 C12 -172.98(18) . . . . ? C5 C4 C9 C8 -4.2(3) . . . . ? N1 C4 C9 C8 -178.14(16) . . . . ? C5 C4 C9 C12 171.88(17) . . . . ? N1 C4 C9 C12 -2.1(3) . . . . ? C1 N2 C13 C14 -76.1(2) . . . . ? C3 N2 C13 C14 92.5(2) . . . . ? C1 N2 C13 C18 108.2(2) . . . . ? C3 N2 C13 C18 -83.2(2) . . . . ? C18 C13 C14 C15 -3.3(3) . . . . ? N2 C13 C14 C15 -178.88(16) . . . . ? C18 C13 C14 C19 175.78(17) . . . . ? N2 C13 C14 C19 0.2(3) . . . . ? C13 C14 C15 C16 2.9(3) . . . . ? C19 C14 C15 C16 -176.21(18) . . . . ? C14 C15 C16 C17 -1.0(3) . . . . ? C14 C15 C16 C20 179.47(19) . . . . ? C15 C16 C17 C18 -0.6(3) . . . . ? C20 C16 C17 C18 178.9(2) . . . . ? C16 C17 C18 C13 0.2(3) . . . . ? C16 C17 C18 C21 -179.79(19) . . . . ? C14 C13 C18 C17 1.8(3) . . . . ? N2 C13 C18 C17 177.39(17) . . . . ? C14 C13 C18 C21 -178.20(18) . . . . ? N2 C13 C18 C21 -2.6(3) . . . . ? C1 Ru1 C22 C23 -102.56(17) . . . . ? O1 Ru1 C22 C23 -10.53(17) . . . . ? Cl1 Ru1 C22 C23 75.50(17) . . . . ? Cl2 Ru1 C22 C23 167.11(16) . . . . ? Ru1 C22 C23 C24 -172.05(14) . . . . ? Ru1 C22 C23 C28 7.2(3) . . . . ? C28 C23 C24 C25 1.1(3) . . . . ? C22 C23 C24 C25 -179.62(17) . . . . ? C33 O3 C25 C24 5.2(3) . . . . ? C33 O3 C25 C26 -175.20(18) . . . . ? C23 C24 C25 O3 179.05(17) . . . . ? C23 C24 C25 C26 -0.6(3) . . . . ? O3 C25 C26 C27 -179.57(17) . . . . ? C24 C25 C26 C27 0.1(3) . . . . ? C25 C26 C27 C28 -0.1(3) . . . . ? C26 C27 C28 C23 0.6(3) . . . . ? C26 C27 C28 C29 179.61(17) . . . . ? C24 C23 C28 C27 -1.0(3) . . . . ? C22 C23 C28 C27 179.69(17) . . . . ? C24 C23 C28 C29 179.94(16) . . . . ? C22 C23 C28 C29 0.7(3) . . . . ? Ru1 O1 C29 O2 172.00(11) . . . . ? Ru1 O1 C29 C28 -8.6(3) . . . . ? C30 O2 C29 O1 -3.1(2) . . . . ? C30 O2 C29 C28 177.45(15) . . . . ? C27 C28 C29 O1 -178.36(17) . . . . ? C23 C28 C29 O1 0.6(3) . . . . ? C27 C28 C29 O2 1.0(2) . . . . ? C23 C28 C29 O2 -179.96(16) . . . . ? C29 O2 C30 C31 86.13(19) . . . . ? C29 O2 C30 C32 -152.41(16) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.494 _refine_diff_density_min -0.663 _refine_diff_density_rms 0.068